Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals

Abstract

We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out.

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Cited by in corpus (15)

• Maximally localized Wannier functions: Theory and applications
• O(N) methods in electronic structure calculations
• Applications of quantum Monte Carlo methods in condensed systems
• Recent progress with large-scale ab initio calculations: the CONQUEST code
• An efficient localized basis set for quantum Monte Carlo calculations on condensed matter
• Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
• The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
• Quantum Monte Carlo calculations of energy gaps from first principles
• Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
• Diffusion Monte Carlo: Exponential scaling of computational cost for large systems
• A Fast and Efficient Algorithm for Slater Determinant Updates in Quantum Monte Carlo Simulations
• Linear and Non-linear Susceptibilities from Diffusion Quantum Monte Carlo: Application to Periodic Hydrogen Chains
• An efficient hybrid orbital representation for quantum Monte Carlo calculations
• Improved Scaling for Quantum Monte Carlo on Insulators
• Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling